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{
"id": "mp-1203786",
"created_at": "2022-09-04T14:48:07.427210Z",
"structure_string": "Be4 H48 N16 Cl8\n1.0\n0.000000 0.000000 6.815128\n9.384469 0.000000 0.000000\n0.000000 11.927489 0.000000\nBe H N Cl\n4 48 16 8\ndirect\n0.559960 0.748050 0.582524 Be\n0.059959 0.251950 0.417476 Be\n0.059959 0.751950 0.082524 Be\n0.559960 0.248050 0.917476 Be\n0.552134 0.892387 0.422072 H\n0.052134 0.107613 0.577928 H\n0.052134 0.607613 0.922072 H\n0.552134 0.392387 0.077928 H\n0.540769 0.723074 0.388021 H\n0.040769 0.276926 0.611979 H\n0.040769 0.776926 0.888021 H\n0.540769 0.223074 0.111979 H\n0.752203 0.796153 0.422693 H\n0.252203 0.203847 0.577307 H\n0.252203 0.703847 0.922693 H\n0.752203 0.296153 0.077307 H\n0.784988 0.908774 0.664958 H\n0.284988 0.091226 0.335042 H\n0.284988 0.591226 0.164958 H\n0.784988 0.408774 0.835042 H\n0.877724 0.744364 0.651738 H\n0.377724 0.255636 0.348262 H\n0.377724 0.755636 0.151738 H\n0.877724 0.244364 0.848262 H\n0.716883 0.776812 0.749809 H\n0.216883 0.223188 0.250191 H\n0.216883 0.723188 0.249809 H\n0.716883 0.276812 0.750191 H\n0.574127 0.542789 0.684788 H\n0.074127 0.457211 0.315212 H\n0.074127 0.957211 0.184788 H\n0.574127 0.042789 0.815212 H\n0.399332 0.526858 0.591518 H\n0.899332 0.473142 0.408482 H\n0.899332 0.973142 0.091518 H\n0.399332 0.026858 0.908482 H\n0.629298 0.503053 0.552412 H\n0.129298 0.496947 0.447588 H\n0.129298 0.996947 0.052412 H\n0.629298 0.003053 0.947588 H\n0.241414 0.825790 0.556430 H\n0.741414 0.174210 0.443570 H\n0.741414 0.674210 0.056430 H\n0.241414 0.325790 0.943570 H\n0.353691 0.925862 0.650674 H\n0.853691 0.074138 0.349326 H\n0.853691 0.574138 0.150674 H\n0.353691 0.425862 0.849326 H\n0.269178 0.763881 0.684282 H\n0.769178 0.236119 0.315718 H\n0.769178 0.736119 0.184282 H\n0.269178 0.263881 0.815718 H\n0.603979 0.793544 0.443176 N\n0.103979 0.206456 0.556824 N\n0.103979 0.706456 0.943176 N\n0.603979 0.293544 0.056824 N\n0.751562 0.801932 0.667742 N\n0.251562 0.198068 0.332258 N\n0.251562 0.698068 0.167742 N\n0.751562 0.301932 0.832258 N\n0.540460 0.563966 0.602325 N\n0.040460 0.436034 0.397675 N\n0.040460 0.936034 0.102325 N\n0.540460 0.063966 0.897675 N\n0.338460 0.822435 0.623356 N\n0.838460 0.177565 0.376644 N\n0.838460 0.677565 0.123356 N\n0.338460 0.322435 0.876644 N\n0.575487 0.640989 0.890350 Cl\n0.075487 0.359011 0.109650 Cl\n0.075487 0.859011 0.390350 Cl\n0.575487 0.140989 0.609650 Cl\n0.067752 0.031759 0.831992 Cl\n0.567752 0.968241 0.168008 Cl\n0.567752 0.468241 0.331992 Cl\n0.067752 0.531759 0.668008 Cl\n",
"nsites": 76,
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"elements": [
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"Cl"
],
"chemical_system": "Be-Cl-H-N",
"density": 1.2890097075084592,
"density_atomic": 0.09962787025045537,
"volume": 762.8387499295421,
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"formula_full": "Be4 H48 N16 Cl8",
"formula_reduced": "BeH12(N2Cl)2",
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"energy": -385.29948623,
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"updated_at": "2021-11-28T01:38:30.688000Z",
"spacegroup": 33
},
{
"id": "mp-1303299",
"created_at": "2022-09-04T14:48:07.465971Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.959447 5.013911 -0.016763\n-2.956093 -1.706730 9.826845\n5.813952 0.060519 -0.018381\nLi Co O\n6 8 16\ndirect\n0.499717 0.001778 0.996968 Li\n0.000280 0.498217 0.503031 Li\n0.996709 0.002372 0.499075 Li\n0.503287 0.497620 0.000921 Li\n0.503670 0.005461 0.502470 Li\n0.996330 0.494541 0.997531 Li\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.378438 0.136550 0.378609 O\n0.890234 0.634569 0.887751 O\n0.121562 0.363451 0.121391 O\n0.609767 0.865433 0.612250 O\n0.874894 0.141142 0.390993 O\n0.385263 0.646269 0.895718 O\n0.108883 0.358814 0.625604 O\n0.607370 0.854367 0.113042 O\n0.872344 0.141386 0.873087 O\n0.366721 0.642364 0.365218 O\n0.627656 0.358615 0.626914 O\n0.133280 0.857637 0.134782 O\n0.391118 0.141187 0.874397 O\n0.892630 0.645634 0.386959 O\n0.625107 0.358859 0.109007 O\n0.114738 0.853733 0.604282 O\n",
"nsites": 30,
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"elements": [
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"volume": 284.3558536083284,
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"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
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"energy": -192.8225547,
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{
"id": "mp-760813",
"created_at": "2022-09-04T14:48:07.372016Z",
"structure_string": "Li4 Mn5 Co1 P6 O24\n1.0\n8.533432 0.000000 0.000000\n3.908373 7.590911 0.000000\n3.863562 2.363069 7.331497\nLi Mn Co P O\n4 5 1 6 24\ndirect\n0.647176 0.850320 0.247834 Li\n0.339704 0.158126 0.758278 Li\n0.150912 0.753101 0.348514 Li\n0.763319 0.346418 0.148102 Li\n0.012151 0.995302 0.991491 Mn\n0.642908 0.649093 0.646511 Mn\n0.502765 0.488340 0.507013 Mn\n0.850133 0.856833 0.853434 Mn\n0.346095 0.342510 0.342625 Mn\n0.150923 0.150616 0.152049 Co\n0.558525 0.251862 0.935653 P\n0.248396 0.940478 0.563250 P\n0.943379 0.556133 0.249412 P\n0.036488 0.462252 0.751541 P\n0.750147 0.043361 0.444156 P\n0.455692 0.753092 0.056013 P\n0.306594 0.095918 0.543251 O\n0.093327 0.526477 0.319819 O\n0.538725 0.306346 0.092554 O\n0.748127 0.084408 0.924874 O\n0.397500 0.195956 0.965745 O\n0.581110 0.406038 0.748074 O\n0.093696 0.916301 0.750044 O\n0.415455 0.750726 0.572358 O\n0.990041 0.613988 0.828815 O\n0.744238 0.578367 0.392605 O\n0.052745 0.267469 0.902292 O\n0.810477 0.991813 0.605997 O\n0.195747 0.970084 0.400585 O\n0.920878 0.754236 0.104170 O\n0.232981 0.440470 0.606503 O\n0.980084 0.400421 0.181989 O\n0.597324 0.239654 0.427721 O\n0.907014 0.066948 0.254698 O\n0.426802 0.601024 0.247061 O\n0.606633 0.816860 0.039122 O\n0.261272 0.910326 0.067261 O\n0.506955 0.691212 0.894771 O\n0.885794 0.506855 0.673207 O\n0.684769 0.893267 0.460610 O\n",
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"density_atomic": 0.08422668314864795,
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"formula_full": "Li4 Mn5 Co1 P6 O24",
"formula_reduced": "Li4Mn5Co(PO4)6",
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"spacegroup": 1
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{
"id": "mp-554775",
"created_at": "2022-09-04T14:48:07.373901Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n3.202863 0.000000 0.000000\n0.000000 5.460271 0.000000\n0.000000 0.000000 11.135066\nCa Cu O\n4 4 8\ndirect\n0.504628 0.975557 0.862706 Ca\n0.495372 0.475557 0.637294 Ca\n0.504628 0.024443 0.137294 Ca\n0.495372 0.524443 0.362706 Ca\n0.007072 0.484987 0.878117 Cu\n0.992928 0.015013 0.378117 Cu\n0.992928 0.984987 0.621883 Cu\n0.007072 0.515013 0.121883 Cu\n0.999015 0.773299 0.245691 O\n0.015549 0.756494 0.993897 O\n0.000985 0.273299 0.254309 O\n0.999015 0.226701 0.754309 O\n0.000985 0.726701 0.745691 O\n0.984451 0.743506 0.493897 O\n0.015549 0.243506 0.006103 O\n0.984451 0.256494 0.506103 O\n",
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"density": 4.625902121163197,
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"volume": 194.73560124964294,
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"formula_full": "Ca4 Cu4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 18
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{
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"structure_string": "Hf6 N6 O3\n1.0\n1.628617 6.851198 0.000000\n-1.628617 6.851198 0.000000\n0.000000 1.483921 8.041024\nHf N O\n6 6 3\ndirect\n0.969742 0.969742 0.808931 Hf\n0.370796 0.370796 0.474647 Hf\n0.303857 0.303857 0.132276 Hf\n0.696143 0.696143 0.867724 Hf\n0.629204 0.629204 0.525353 Hf\n0.030258 0.030258 0.191069 Hf\n0.464842 0.464842 0.656649 N\n0.828229 0.828229 0.964331 N\n0.873380 0.873380 0.285452 N\n0.126620 0.126620 0.714548 N\n0.171771 0.171771 0.035669 N\n0.535158 0.535158 0.343351 N\n0.790171 0.790171 0.617413 O\n0.209829 0.209829 0.382587 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li1 Mg14 C1 O16\n1.0\n8.465923 0.000000 -0.000000\n0.000000 8.465923 0.000000\n0.000000 -0.000000 4.222352\nLi Mg C O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.243329 0.500000 Mg\n-0.000000 0.756671 0.500000 Mg\n0.500000 0.252800 0.500000 Mg\n0.500000 0.747200 0.500000 Mg\n0.243329 -0.000000 0.500000 Mg\n0.252800 0.500000 0.500000 Mg\n0.756671 -0.000000 0.500000 Mg\n0.747200 0.500000 0.500000 Mg\n0.246042 0.246042 -0.000000 Mg\n0.246042 0.753958 0.000000 Mg\n0.753958 0.246042 -0.000000 Mg\n0.753958 0.753958 -0.000000 Mg\n0.500000 0.500000 -0.000000 C\n0.262191 -0.000000 -0.000000 O\n0.271542 0.500000 0.000000 O\n0.737809 -0.000000 -0.000000 O\n0.728458 0.500000 -0.000000 O\n0.251674 0.251674 0.500000 O\n0.251674 0.748326 0.500000 O\n0.748326 0.251674 0.500000 O\n0.748326 0.748326 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.262191 -0.000000 O\n-0.000000 0.737809 -0.000000 O\n0.500000 0.271542 -0.000000 O\n0.500000 0.728458 -0.000000 O\n",
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{
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"structure_string": "Li2 Mg1 Zn1\n1.0\n0.000000 3.277003 3.277003\n3.277003 0.000000 3.277003\n3.277003 3.277003 0.000000\nLi Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-557122",
"created_at": "2022-09-04T14:48:07.452470Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.684466 5.659228 0.000000\n-2.684466 5.659228 0.000000\n0.000000 3.639565 6.834246\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.303528 0.303528 0.154249 Se\n0.696472 0.696472 0.845751 Se\n0.850313 0.850313 0.667172 O\n0.671058 0.671058 0.071865 O\n0.149687 0.149687 0.332828 O\n0.328942 0.328942 0.928135 O\n0.631711 0.132346 0.205363 O\n0.368289 0.867654 0.794637 O\n0.132346 0.631711 0.205363 O\n0.867654 0.368289 0.794637 O\n",
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{
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"structure_string": "Pr3 Pd3 Pb3\n1.0\n3.953935 -6.848417 0.000000\n3.953935 6.848417 0.000000\n0.000000 0.000000 4.155986\nPr Pd Pb\n3 3 3\ndirect\n0.410117 0.410117 0.500000 Pr\n0.589883 0.000000 0.500000 Pr\n0.000000 0.589883 0.500000 Pr\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.744256 0.744256 0.000000 Pb\n0.255744 0.000000 0.000000 Pb\n0.000000 0.255744 0.000000 Pb\n",
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}